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Information card for entry 4506041
Preview
| Coordinates | 4506041.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H44 Cu N4 O9 |
|---|---|
| Calculated formula | C42 H44 Cu N4 O9 |
| SMILES | C(=O)([C@H]1CC[C@H](CN2C(=O)c3ccccc3C2=O)CC1)O[Cu]([OH2])([n]1ccccc1)([n]1ccccc1)OC(=O)[C@H]1CC[C@H](CN2C(=O)c3ccccc3C2=O)CC1 |
| Title of publication | Metal(II) Complexes Derived from Conformation Flexible Cyclic Imide Tethered Carboxylic Acids: Syntheses, Supramolecular Structures, and Molecular Properties |
| Authors of publication | Singh, Devendra; Baruah, Jubaraj B. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 4 |
| Pages of publication | 2109 |
| a | 30.798 ± 0.002 Å |
| b | 5.634 ± 0.0004 Å |
| c | 24.491 ± 0.002 Å |
| α | 90° |
| β | 114.536 ± 0.006° |
| γ | 90° |
| Cell volume | 3865.8 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0388 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.0918 |
| Weighted residual factors for all reflections included in the refinement | 0.0945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4506041.cif |
| 179596 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/60. |
4506041.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506041.cif |
| 57482 | 2012-05-18 | cif/ Adding structures of 4506041 via cif-deposit CGI script. |
4506041.cif |
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Users of the data should acknowledge the original authors of the
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